FMO DATABASE

FMODB ID: YYKG2

Calculation Name: 5CQS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CQS

Chain ID: A

ChEMBL ID:

UniProt ID: Q06706

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4151454.73029
FMO2-HF: Nuclear repulsion	4020468.589977
FMO2-HF: Total energy	-130986.140313
FMO2-MP2: Total energy	-131370.149084

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:919:GLN)

Summations of interaction energy for fragment #1(A:919:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-8.95	-0.734	3.739	-4.835	-7.119	-0.023

Interaction energy analysis for fragmet #1(A:919:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.065 / q_NPA : -0.054

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	921	VAL	0	0.000	-0.001	3.818	2.731	4.437	-0.025	-0.845	-0.835	0.000
4	A	922	ASN	0	0.023	0.001	5.879	-0.370	-0.370	0.000	0.000	0.000	0.000
5	A	923	VAL	0	0.043	0.004	8.346	-0.034	-0.034	0.000	0.000	0.000	0.000
6	A	924	VAL	0	-0.005	0.015	10.327	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	925	TYR	0	0.059	0.020	9.789	0.055	0.055	0.000	0.000	0.000	0.000
8	A	926	LYS	1	0.994	0.999	11.755	0.689	0.689	0.000	0.000	0.000	0.000
9	A	927	SER	0	-0.004	-0.011	14.236	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	928	ALA	0	-0.009	0.016	15.023	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	929	LEU	0	0.043	0.010	13.872	0.006	0.006	0.000	0.000	0.000	0.000
12	A	930	SER	0	-0.061	-0.038	17.378	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	931	LEU	0	-0.077	-0.036	19.914	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	932	TYR	0	-0.074	-0.077	21.116	0.020	0.020	0.000	0.000	0.000	0.000
15	A	933	ASP	-1	-0.828	-0.902	19.773	0.218	0.218	0.000	0.000	0.000	0.000
16	A	934	VAL	0	0.054	0.006	17.690	0.017	0.017	0.000	0.000	0.000	0.000
17	A	935	SER	0	0.004	0.006	16.799	0.058	0.058	0.000	0.000	0.000	0.000
18	A	936	LEU	0	-0.039	-0.021	16.724	0.074	0.074	0.000	0.000	0.000	0.000
19	A	937	ALA	0	0.027	0.014	14.148	0.051	0.051	0.000	0.000	0.000	0.000
20	A	938	LEU	0	0.010	0.004	12.393	0.085	0.085	0.000	0.000	0.000	0.000
21	A	939	LEU	0	-0.062	-0.034	12.006	0.152	0.152	0.000	0.000	0.000	0.000
22	A	940	VAL	0	-0.010	-0.006	10.622	0.126	0.126	0.000	0.000	0.000	0.000
23	A	941	ALA	0	0.028	0.024	8.360	0.172	0.172	0.000	0.000	0.000	0.000
24	A	942	GLN	0	0.012	0.000	6.954	0.170	0.170	0.000	0.000	0.000	0.000
25	A	943	LYS	1	0.934	0.976	7.917	-0.411	-0.411	0.000	0.000	0.000	0.000
26	A	944	SER	0	-0.069	-0.050	5.672	-0.283	-0.283	0.000	0.000	0.000	0.000
27	A	945	GLN	0	-0.096	-0.041	3.559	0.208	1.007	0.017	-0.199	-0.618	-0.001
28	A	946	MET	0	0.016	0.047	2.502	-5.041	-1.722	2.162	-2.495	-2.987	-0.025
29	A	947	ASP	-1	-0.727	-0.850	2.007	2.123	4.075	1.572	-1.185	-2.339	0.002
30	A	948	PRO	0	0.023	-0.004	3.771	-1.874	-1.528	0.015	-0.110	-0.251	0.001
31	A	949	ARG	1	0.828	0.888	4.576	-2.145	-2.072	-0.001	-0.001	-0.070	0.000
32	A	950	GLU	-1	-0.944	-0.971	5.160	-4.495	-4.474	-0.001	0.000	-0.019	0.000
33	A	951	TYR	0	-0.048	-0.030	6.749	-0.124	-0.124	0.000	0.000	0.000	0.000
34	A	952	LEU	0	-0.014	0.001	10.181	0.044	0.044	0.000	0.000	0.000	0.000
35	A	953	PRO	0	-0.023	-0.007	10.900	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	954	PHE	0	0.050	0.029	13.248	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	955	LEU	0	-0.017	-0.026	13.370	0.014	0.014	0.000	0.000	0.000	0.000
38	A	956	GLN	0	-0.036	-0.018	16.207	0.011	0.011	0.000	0.000	0.000	0.000
39	A	957	GLU	-1	-0.859	-0.918	18.101	-0.054	-0.054	0.000	0.000	0.000	0.000
40	A	958	LEU	0	-0.056	-0.009	17.816	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	959	GLN	0	-0.084	-0.040	19.853	0.012	0.012	0.000	0.000	0.000	0.000
42	A	960	ASP	-1	-0.913	-0.945	22.328	0.152	0.152	0.000	0.000	0.000	0.000
43	A	961	ASN	0	-0.066	-0.026	23.513	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	962	GLU	-1	-0.790	-0.883	26.241	0.038	0.038	0.000	0.000	0.000	0.000
45	A	963	PRO	0	-0.008	-0.033	27.254	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	964	LEU	0	-0.015	0.001	27.470	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	965	ARG	1	0.887	0.916	26.337	0.018	0.018	0.000	0.000	0.000	0.000
48	A	966	ARG	1	0.808	0.899	22.767	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	967	LYS	1	0.929	0.961	23.353	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	968	PHE	0	0.027	0.029	24.291	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	969	LEU	0	0.034	0.022	21.335	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	970	ILE	0	-0.053	-0.026	19.233	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	971	ASP	-1	-0.792	-0.862	20.219	-0.123	-0.123	0.000	0.000	0.000	0.000
54	A	972	ASP	-1	-0.821	-0.899	22.413	-0.254	-0.254	0.000	0.000	0.000	0.000
55	A	973	TYR	0	-0.039	-0.015	12.146	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	974	LEU	0	-0.088	-0.054	16.466	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	975	GLY	0	0.022	0.022	18.939	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	976	ASN	0	-0.077	-0.033	21.988	0.014	0.014	0.000	0.000	0.000	0.000
59	A	977	TYR	0	0.049	0.007	22.186	0.017	0.017	0.000	0.000	0.000	0.000
60	A	978	GLU	-1	-0.910	-0.955	27.229	-0.121	-0.121	0.000	0.000	0.000	0.000
61	A	979	LYS	1	0.910	0.950	25.114	0.076	0.076	0.000	0.000	0.000	0.000
62	A	980	ALA	0	0.030	0.017	26.036	0.014	0.014	0.000	0.000	0.000	0.000
63	A	981	LEU	0	0.013	0.009	27.770	0.014	0.014	0.000	0.000	0.000	0.000
64	A	982	GLU	-1	-0.860	-0.934	31.324	-0.062	-0.062	0.000	0.000	0.000	0.000
65	A	983	HIS	0	-0.060	-0.032	27.530	0.024	0.024	0.000	0.000	0.000	0.000
66	A	984	LEU	0	-0.001	0.007	29.463	0.010	0.010	0.000	0.000	0.000	0.000
67	A	985	SER	0	-0.105	-0.049	31.750	0.005	0.005	0.000	0.000	0.000	0.000
68	A	986	GLU	-1	-0.936	-0.989	34.088	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	987	ILE	0	-0.106	-0.039	30.378	0.008	0.008	0.000	0.000	0.000	0.000
70	A	988	ASP	-1	-0.882	-0.910	34.864	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	989	LYS	1	0.873	0.961	38.425	0.013	0.013	0.000	0.000	0.000	0.000
72	A	990	ASP	-1	-0.985	-1.006	41.037	0.001	0.001	0.000	0.000	0.000	0.000
73	A	991	GLY	0	0.061	0.025	42.762	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	992	ASN	0	0.014	-0.020	42.971	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	993	VAL	0	-0.036	-0.020	39.149	0.001	0.001	0.000	0.000	0.000	0.000
76	A	994	SER	0	0.028	0.007	36.491	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	995	GLU	-1	-0.902	-0.973	37.018	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	996	GLU	-1	-0.839	-0.895	30.115	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	997	VAL	0	-0.019	-0.019	32.936	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	998	ILE	0	0.020	0.007	34.677	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	999	ASP	-1	-0.854	-0.910	32.504	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	1000	TYR	0	-0.105	-0.066	25.813	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	1001	VAL	0	-0.032	-0.021	31.461	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	1002	GLU	-1	-0.917	-0.968	34.173	-0.108	-0.108	0.000	0.000	0.000	0.000
85	A	1003	SER	0	-0.070	-0.044	29.307	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	1004	HIS	1	0.801	0.903	25.321	0.176	0.176	0.000	0.000	0.000	0.000
87	A	1005	ASP	-1	-0.796	-0.879	30.251	-0.146	-0.146	0.000	0.000	0.000	0.000
88	A	1006	LEU	0	0.012	0.016	30.217	0.000	0.000	0.000	0.000	0.000	0.000
89	A	1007	TYR	0	0.066	0.039	34.463	0.013	0.013	0.000	0.000	0.000	0.000
90	A	1008	LYS	1	0.806	0.881	35.125	0.149	0.149	0.000	0.000	0.000	0.000
91	A	1009	HIS	0	0.014	0.000	33.189	0.004	0.004	0.000	0.000	0.000	0.000
92	A	1010	GLY	0	0.037	0.019	36.635	0.007	0.007	0.000	0.000	0.000	0.000
93	A	1011	LEU	0	-0.038	-0.030	38.104	0.008	0.008	0.000	0.000	0.000	0.000
94	A	1012	ALA	0	-0.031	0.000	38.397	0.007	0.007	0.000	0.000	0.000	0.000
95	A	1013	LEU	0	0.010	0.020	34.781	0.007	0.007	0.000	0.000	0.000	0.000
96	A	1014	TYR	0	-0.014	-0.019	38.136	0.006	0.006	0.000	0.000	0.000	0.000
97	A	1015	ARG	1	0.948	0.983	42.366	0.053	0.053	0.000	0.000	0.000	0.000
98	A	1016	TYR	0	-0.064	-0.047	43.958	0.000	0.000	0.000	0.000	0.000	0.000
99	A	1017	ASP	-1	-0.891	-0.940	44.726	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	1018	SER	0	0.040	0.000	46.268	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	1019	GLU	-1	-0.953	-0.962	47.845	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	1020	LYS	1	0.925	0.978	40.616	0.027	0.027	0.000	0.000	0.000	0.000
103	A	1021	GLN	0	-0.017	-0.018	43.851	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	1022	ASN	0	-0.012	-0.014	44.910	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	1023	VAL	0	-0.007	0.008	42.194	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	1024	ILE	0	-0.001	-0.002	38.963	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	1025	TYR	0	0.006	-0.014	42.326	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	1026	ASN	0	-0.001	0.002	44.947	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1027	ILE	0	0.022	0.024	38.527	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1028	TYR	0	-0.005	-0.008	40.674	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	1029	ALA	0	0.021	0.022	42.656	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	1030	LYS	1	0.963	0.993	43.367	0.086	0.086	0.000	0.000	0.000	0.000
113	A	1031	HIS	0	0.005	0.016	37.401	0.002	0.002	0.000	0.000	0.000	0.000
114	A	1032	LEU	0	0.042	0.011	42.036	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	1033	SER	0	-0.065	-0.033	44.477	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1034	SER	0	-0.093	-0.055	42.384	0.003	0.003	0.000	0.000	0.000	0.000
117	A	1035	ASN	0	-0.092	-0.047	39.809	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	1036	GLN	0	0.024	0.014	43.613	0.003	0.003	0.000	0.000	0.000	0.000
119	A	1037	MET	0	0.000	0.019	44.291	0.002	0.002	0.000	0.000	0.000	0.000
120	A	1038	TYR	0	-0.016	-0.035	47.683	0.004	0.004	0.000	0.000	0.000	0.000
121	A	1039	THR	0	0.017	0.001	50.779	0.004	0.004	0.000	0.000	0.000	0.000
122	A	1040	ASP	-1	-0.900	-0.945	47.765	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	1041	ALA	0	-0.002	-0.002	48.095	0.002	0.002	0.000	0.000	0.000	0.000
124	A	1042	ALA	0	-0.010	0.004	49.149	0.003	0.003	0.000	0.000	0.000	0.000
125	A	1043	VAL	0	0.019	0.006	51.833	0.003	0.003	0.000	0.000	0.000	0.000
126	A	1044	ALA	0	0.010	0.008	48.319	0.003	0.003	0.000	0.000	0.000	0.000
127	A	1045	TYR	0	0.008	-0.017	48.347	0.002	0.002	0.000	0.000	0.000	0.000
128	A	1046	GLU	-1	-0.885	-0.928	51.987	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	1047	MET	0	-0.075	-0.031	50.238	0.002	0.002	0.000	0.000	0.000	0.000
130	A	1048	LEU	0	-0.044	-0.007	48.275	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1049	GLY	0	-0.031	-0.005	52.839	0.002	0.002	0.000	0.000	0.000	0.000
132	A	1050	LYS	1	0.829	0.929	49.144	0.055	0.055	0.000	0.000	0.000	0.000
133	A	1051	LEU	0	0.044	-0.002	54.776	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	1052	LYS	1	0.847	0.922	56.634	0.040	0.040	0.000	0.000	0.000	0.000
135	A	1053	GLU	-1	-0.829	-0.924	51.616	-0.052	-0.052	0.000	0.000	0.000	0.000
136	A	1054	ALA	0	0.002	0.006	54.096	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	1055	MET	0	-0.037	-0.006	55.260	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1056	GLY	0	0.033	0.020	55.841	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1057	ALA	0	0.006	0.012	52.281	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	1058	TYR	0	-0.011	-0.050	54.011	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1059	GLN	0	0.029	0.010	56.842	0.001	0.001	0.000	0.000	0.000	0.000
142	A	1060	SER	0	-0.032	-0.014	53.439	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	1061	ALA	0	-0.056	-0.023	54.048	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	1062	LYS	1	0.832	0.900	55.387	0.067	0.067	0.000	0.000	0.000	0.000
145	A	1063	ARG	1	0.793	0.893	56.128	0.061	0.061	0.000	0.000	0.000	0.000
146	A	1064	TRP	0	0.000	-0.027	59.782	0.001	0.001	0.000	0.000	0.000	0.000
147	A	1065	ARG	1	0.835	0.933	62.967	0.047	0.047	0.000	0.000	0.000	0.000
148	A	1066	GLU	-1	-0.756	-0.863	59.284	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	1067	ALA	0	0.009	0.022	60.590	0.001	0.001	0.000	0.000	0.000	0.000
150	A	1068	MET	0	0.018	0.017	61.749	0.001	0.001	0.000	0.000	0.000	0.000
151	A	1069	SER	0	-0.061	-0.035	63.020	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1070	ILE	0	-0.005	-0.007	59.090	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1071	ALA	0	-0.005	-0.017	63.404	0.002	0.002	0.000	0.000	0.000	0.000
154	A	1072	VAL	0	0.012	0.013	65.374	0.002	0.002	0.000	0.000	0.000	0.000
155	A	1073	GLN	0	-0.023	-0.004	65.841	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1074	LYS	1	0.841	0.905	62.539	0.033	0.033	0.000	0.000	0.000	0.000
157	A	1075	PHE	0	-0.024	-0.004	60.189	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1076	PRO	0	0.067	0.033	65.813	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	1077	GLU	-1	-0.906	-0.961	65.491	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	1078	GLU	-1	-0.848	-0.910	62.843	-0.042	-0.042	0.000	0.000	0.000	0.000
161	A	1079	VAL	0	-0.056	-0.020	66.693	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1080	GLU	-1	-0.891	-0.957	68.505	-0.035	-0.035	0.000	0.000	0.000	0.000
163	A	1081	SER	0	0.032	0.016	65.618	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	1082	VAL	0	-0.032	-0.018	62.440	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	1083	ALA	0	0.031	0.018	64.938	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	1084	GLU	-1	-0.939	-0.961	67.800	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	1085	GLU	-1	-0.906	-0.953	61.473	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	1086	LEU	0	-0.033	-0.038	61.615	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	1087	ILE	0	-0.023	-0.006	64.235	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	1088	SER	0	-0.001	0.028	64.724	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1089	SER	0	-0.010	-0.005	60.869	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	1090	LEU	0	-0.034	-0.031	62.506	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1091	THR	0	-0.031	-0.031	64.431	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1092	PHE	0	-0.025	0.008	59.294	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1093	GLU	-1	-0.887	-0.937	58.872	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	1094	HIS	0	-0.071	-0.046	62.871	0.001	0.001	0.000	0.000	0.000	0.000
177	A	1095	ARG	1	0.806	0.927	60.392	0.059	0.059	0.000	0.000	0.000	0.000
178	A	1096	TYR	0	0.013	-0.015	66.633	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1097	VAL	0	0.003	-0.002	70.293	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1098	ASP	-1	-0.726	-0.850	65.364	-0.049	-0.049	0.000	0.000	0.000	0.000
181	A	1099	ALA	0	0.035	0.019	68.331	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1100	ALA	0	-0.005	-0.007	69.510	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1101	ASP	-1	-0.810	-0.901	70.714	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	1102	ILE	0	-0.032	-0.004	66.644	0.001	0.001	0.000	0.000	0.000	0.000
185	A	1103	GLN	0	0.064	0.026	71.185	0.002	0.002	0.000	0.000	0.000	0.000
186	A	1104	LEU	0	-0.060	-0.028	73.992	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1105	GLU	-1	-0.910	-0.956	73.308	-0.032	-0.032	0.000	0.000	0.000	0.000
188	A	1106	TYR	0	-0.112	-0.073	70.775	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1107	LEU	0	-0.031	-0.007	71.427	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1108	ASP	-1	-0.948	-0.949	75.035	-0.028	-0.028	0.000	0.000	0.000	0.000
191	A	1109	ASN	0	-0.004	0.008	75.461	0.002	0.002	0.000	0.000	0.000	0.000
192	A	1110	VAL	0	-0.015	-0.032	78.287	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1111	LYS	1	0.824	0.899	80.533	0.030	0.030	0.000	0.000	0.000	0.000
194	A	1112	GLU	-1	-0.861	-0.937	76.321	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	1113	ALA	0	-0.003	0.004	75.871	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1114	VAL	0	-0.034	-0.020	76.928	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	1115	ALA	0	0.048	0.029	78.145	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1116	LEU	0	0.010	0.003	72.062	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	1117	TYR	0	-0.026	-0.048	74.135	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1118	CYS	0	-0.060	-0.036	76.481	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1119	LYS	1	0.852	0.944	73.701	0.042	0.042	0.000	0.000	0.000	0.000
202	A	1120	ALA	0	-0.021	-0.006	72.765	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1121	TYR	0	-0.006	-0.006	74.092	0.000	0.000	0.000	0.000	0.000	0.000
204	A	1122	ARG	1	0.795	0.875	74.231	0.041	0.041	0.000	0.000	0.000	0.000
205	A	1123	TYR	0	0.079	0.015	77.836	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1124	ASP	-1	-0.814	-0.874	79.423	-0.036	-0.036	0.000	0.000	0.000	0.000
207	A	1125	ILE	0	-0.014	-0.003	75.667	0.001	0.001	0.000	0.000	0.000	0.000
208	A	1126	ALA	0	0.032	0.018	79.806	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1127	SER	0	0.002	-0.016	81.125	0.001	0.001	0.000	0.000	0.000	0.000
210	A	1128	LEU	0	-0.035	-0.003	81.648	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1129	VAL	0	0.025	0.014	78.929	0.001	0.001	0.000	0.000	0.000	0.000
212	A	1130	ALA	0	0.021	0.019	82.358	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1131	ILE	0	0.013	0.000	85.126	0.001	0.001	0.000	0.000	0.000	0.000
214	A	1132	LYS	1	0.905	0.956	83.224	0.028	0.028	0.000	0.000	0.000	0.000
215	A	1133	ALA	0	-0.019	-0.008	83.478	0.001	0.001	0.000	0.000	0.000	0.000
216	A	1134	LYS	1	0.841	0.918	85.381	0.024	0.024	0.000	0.000	0.000	0.000
217	A	1135	LYS	1	0.964	0.991	85.191	0.027	0.027	0.000	0.000	0.000	0.000
218	A	1136	ASP	-1	-0.869	-0.942	88.139	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	1137	GLU	-1	-0.839	-0.923	89.137	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	1138	LEU	0	-0.008	0.001	83.967	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	1139	LEU	0	-0.060	-0.017	86.609	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	1140	GLU	-1	-0.933	-0.972	88.434	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	1141	GLU	-1	-0.888	-0.946	87.297	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	1142	VAL	0	-0.022	-0.013	81.914	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1143	VAL	0	-0.013	-0.011	83.725	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1144	ASP	-1	-0.753	-0.846	84.994	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	1145	PRO	0	0.015	0.009	84.954	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1146	GLY	0	0.059	0.038	82.048	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1147	LEU	0	-0.071	-0.033	82.212	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1148	GLY	0	-0.006	0.003	84.540	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1149	GLU	-1	-0.893	-0.946	79.235	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	1150	GLY	0	0.010	0.001	79.808	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1151	PHE	0	-0.028	-0.022	80.854	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	1152	GLY	0	0.017	0.004	83.314	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1153	ILE	0	0.025	0.018	76.451	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1154	ILE	0	-0.009	-0.008	78.111	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1155	ALA	0	-0.023	-0.014	80.019	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1156	GLU	-1	-0.960	-0.976	79.404	-0.043	-0.043	0.000	0.000	0.000	0.000
239	A	1157	LEU	0	0.021	0.011	74.412	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1158	LEU	0	0.019	0.004	78.459	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1159	ALA	0	-0.025	-0.005	80.828	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1160	ASP	-1	-0.768	-0.844	75.723	-0.050	-0.050	0.000	0.000	0.000	0.000
243	A	1161	CYS	0	-0.006	0.030	76.905	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1162	LYS	1	0.871	0.927	78.333	0.038	0.038	0.000	0.000	0.000	0.000
245	A	1163	GLY	0	-0.016	-0.016	81.574	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1164	GLN	0	-0.087	-0.055	73.685	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1165	ILE	0	0.056	0.031	76.817	0.000	0.000	0.000	0.000	0.000	0.000
248	A	1166	ASN	0	0.031	0.010	78.503	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1167	SER	0	-0.102	-0.046	78.741	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1168	GLN	0	-0.026	-0.057	72.838	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1169	LEU	0	-0.017	0.029	76.810	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1170	ARG	1	0.888	0.947	79.223	0.042	0.042	0.000	0.000	0.000	0.000
253	A	1171	ARG	1	0.928	0.987	75.841	0.050	0.050	0.000	0.000	0.000	0.000
254	A	1252	GLU	-1	-0.946	-0.984	68.620	-0.060	-0.060	0.000	0.000	0.000	0.000
255	A	1253	GLU	-1	-0.847	-0.921	63.657	-0.067	-0.067	0.000	0.000	0.000	0.000
256	A	1254	TYR	0	-0.025	-0.008	65.493	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1255	LEU	0	0.018	-0.014	66.983	0.001	0.001	0.000	0.000	0.000	0.000
258	A	1256	VAL	0	0.054	0.032	68.891	0.001	0.001	0.000	0.000	0.000	0.000
259	A	1257	GLN	0	-0.025	-0.021	62.218	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1258	SER	0	-0.080	-0.034	67.174	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1259	VAL	0	0.030	0.008	68.945	0.001	0.001	0.000	0.000	0.000	0.000
262	A	1260	GLY	0	0.027	0.009	68.695	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1261	ARG	1	0.925	0.961	65.272	0.062	0.062	0.000	0.000	0.000	0.000
264	A	1262	LEU	0	0.001	0.002	68.429	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1263	ILE	0	-0.008	0.010	70.221	0.001	0.001	0.000	0.000	0.000	0.000
266	A	1264	GLU	-1	-0.862	-0.926	66.612	-0.056	-0.056	0.000	0.000	0.000	0.000
267	A	1265	ARG	1	0.769	0.848	69.638	0.051	0.051	0.000	0.000	0.000	0.000
268	A	1266	LEU	0	-0.002	0.010	71.101	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1267	ASN	0	0.000	-0.028	71.328	0.003	0.003	0.000	0.000	0.000	0.000
270	A	1268	GLN	0	-0.003	0.012	68.922	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1269	THR	0	0.013	-0.012	71.214	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1270	LYS	1	0.831	0.941	74.584	0.046	0.046	0.000	0.000	0.000	0.000
273	A	1271	PRO	0	-0.011	-0.005	73.056	0.002	0.002	0.000	0.000	0.000	0.000
274	A	1272	ASP	-1	-0.819	-0.910	73.809	-0.045	-0.045	0.000	0.000	0.000	0.000
275	A	1273	ALA	0	0.017	0.003	77.140	0.001	0.001	0.000	0.000	0.000	0.000
276	A	1274	VAL	0	-0.031	-0.005	79.654	0.001	0.001	0.000	0.000	0.000	0.000
277	A	1275	ARG	1	0.935	0.976	74.108	0.044	0.044	0.000	0.000	0.000	0.000
278	A	1276	VAL	0	0.035	0.029	80.409	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1277	VAL	0	-0.022	-0.014	82.885	0.001	0.001	0.000	0.000	0.000	0.000
280	A	1278	GLU	-1	-0.923	-0.963	83.997	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	1279	GLY	0	0.008	-0.006	84.830	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1280	LEU	0	0.010	-0.009	85.908	0.001	0.001	0.000	0.000	0.000	0.000
283	A	1281	CYS	0	-0.089	-0.035	88.489	0.001	0.001	0.000	0.000	0.000	0.000
284	A	1282	ARG	1	0.848	0.928	84.916	0.032	0.032	0.000	0.000	0.000	0.000
285	A	1283	ARG	1	0.831	0.892	88.850	0.029	0.029	0.000	0.000	0.000	0.000
286	A	1284	ASN	0	-0.015	-0.010	91.626	0.001	0.001	0.000	0.000	0.000	0.000
287	A	1285	MET	0	0.033	0.038	89.416	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1286	ARG	1	0.871	0.909	92.128	0.025	0.025	0.000	0.000	0.000	0.000
289	A	1287	GLU	-1	-0.875	-0.932	93.156	-0.029	-0.029	0.000	0.000	0.000	0.000
290	A	1288	GLN	0	-0.010	0.002	88.623	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1289	ALA	0	0.025	0.004	88.420	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1290	HIS	0	-0.012	-0.029	88.737	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1291	GLN	0	0.005	-0.002	88.836	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	1292	ILE	0	0.002	0.013	83.592	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	1293	GLN	0	0.058	0.026	85.119	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1294	LYS	1	0.906	0.969	86.383	0.034	0.034	0.000	0.000	0.000	0.000
297	A	1295	ASN	0	-0.031	-0.024	85.036	0.000	0.000	0.000	0.000	0.000	0.000
298	A	1296	PHE	0	0.050	0.021	77.210	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	1297	VAL	0	-0.010	-0.004	82.411	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	1298	GLU	-1	-0.822	-0.915	84.324	-0.037	-0.037	0.000	0.000	0.000	0.000
301	A	1299	VAL	0	-0.009	0.001	79.147	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	1300	LEU	0	0.041	0.011	78.061	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1301	ASP	-1	-0.852	-0.927	80.854	-0.038	-0.038	0.000	0.000	0.000	0.000
304	A	1302	LEU	0	-0.028	-0.010	81.126	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1303	LEU	0	-0.032	-0.021	75.414	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1304	LYS	1	0.789	0.877	78.702	0.038	0.038	0.000	0.000	0.000	0.000
307	A	1305	ALA	0	-0.020	0.010	80.366	0.000	0.000	0.000	0.000	0.000	0.000
308	A	1306	ASN	0	0.044	-0.011	79.542	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1307	VAL	0	-0.019	0.003	74.156	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	1308	LYS	1	0.856	0.924	75.470	0.043	0.043	0.000	0.000	0.000	0.000
311	A	1309	GLU	-1	-1.005	-0.987	76.880	-0.042	-0.042	0.000	0.000	0.000	0.000
312	A	1310	ILE	0	-0.034	-0.004	73.044	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	1337	GLU	-1	-0.898	-0.945	70.901	-0.048	-0.048	0.000	0.000	0.000	0.000
314	A	1338	ILE	0	-0.017	-0.005	72.951	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1339	HIS	0	-0.056	-0.033	72.335	0.002	0.002	0.000	0.000	0.000	0.000
316	A	1340	ASP	-1	-0.802	-0.912	76.678	-0.039	-0.039	0.000	0.000	0.000	0.000
317	A	1341	PHE	0	-0.023	-0.012	79.438	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	1342	PRO	0	-0.036	-0.009	79.648	0.001	0.001	0.000	0.000	0.000	0.000
319	A	1343	LYS	1	0.843	0.918	82.540	0.033	0.033	0.000	0.000	0.000	0.000
320	A	1344	SER	0	-0.013	-0.002	86.117	0.001	0.001	0.000	0.000	0.000	0.000
321	A	1345	HIS	0	0.068	-0.003	88.369	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1346	ILE	0	-0.053	-0.022	91.702	0.000	0.000	0.000	0.000	0.000	0.000
323	A	1347	VAL	0	0.010	0.013	89.859	0.001	0.001	0.000	0.000	0.000	0.000
324	A	1348	ASP	-1	-0.841	-0.900	90.812	-0.032	-0.032	0.000	0.000	0.000	0.000
325	A	1349	PHE	0	-0.013	0.018	92.481	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:919:GLN)